PC-Compounds ::= { { id { id cid 3083585 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 6, 19, 7, 20, 8, 21, 5, 6, 8, 7, 9, 10, 11, 12, 13, 14, 11, 15, 16, 13, 17, 18 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, conformers { { x { { 66, 10, -2 }, { -27828, 10, -4 }, { 26918, 10, -4 }, { 3877, 10, -4 }, { -5015, 10, -4 }, { -1338, 10, -4 }, { -18861, 10, -4 }, { 17723, 10, -4 }, { 2, 10, -2 }, { -15121, 10, -4 }, { -23866, 10, -4 }, { 22728, 10, -4 }, { 13983, 10, -4 }, { -6135, 10, -4 }, { -19114, 10, -4 }, { -3459, 10, -3 }, { 33433, 10, -4 }, { 17892, 10, -4 }, { 15974, 10, -4 }, { -23988, 10, -4 }, { 35893, 10, -4 } }, y { { -27394, 10, -4 }, { 15719, 10, -4 }, { -10982, 10, -4 }, { -3239, 10, -4 }, { 777, 10, -3 }, { -1628, 10, -3 }, { 5416, 10, -4 }, { -884, 10, -4 }, { 2081, 10, -3 }, { -18433, 10, -4 }, { -7606, 10, -4 }, { 12139, 10, -4 }, { 22965, 10, -4 }, { 29632, 10, -4 }, { -28542, 10, -4 }, { -937, 10, -3 }, { 14023, 10, -4 }, { 331, 10, -2 }, { -24951, 10, -4 }, { 2355, 10, -3 }, { -724, 10, -3 } }, z { { 0, 10, 0 }, { -4, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -161, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -9, 10, -4 }, { -37, 10, -4 }, { 2, 10, -4 }, { 423, 10, -3 }, { -3, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002F0D4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 429271, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25409, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18194682566387458789", "11206711 2 18193841671978603325", "12423570 1 17605002407263506533", "12524768 44 17905610256349866422", "13140716 1 18410573972303557456", "13380535 76 17979347882922740758", "16945 1 18338797788933809829", "193761 8 18266740370852390983", "19973954 147 18266179607079618789", "20588541 1 18193279593871751237", "21040471 1 18266741461890453504", "21501502 16 18338799042927214165", "2334 1 18338517555091942884", "23463225 33 18335417916112980010", "23552423 10 18118684567552079628", "23559900 14 18126583421550552204", "241688 4 17257935892572690673", "2748010 2 18410575119054524396", "2897 32 18193275410531484892", "5084963 1 18059015106620919507", "528886 8 18339356366468196625", "66348 1 18410573972277105272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24993, 10, -2 }, { 341, 10, -2 }, { 272, 10, -2 }, { 59, 10, -2 }, { 16, 10, -2 }, { 45, 10, -2 }, { 0, 10, 0 }, { -49, 10, -2 }, { 0, 10, 0 }, { -13, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 55623, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1335, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.53", "20 0.45", "21 0.45", "3 -0.53", "6 0.08", "7 0.08", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 donor", "1 2 donor", "1 3 donor", "6 4 5 6 7 10 11 rings", "6 4 5 8 9 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 38 } } }